GENERAL INFO

Title: 000289972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FN2O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -933.945662141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7760 -1.6661 3.2196 7.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4690 -105.5857 -97.6898 11.4774 -7.5104 6.8243

JOB |

Energies

Energy Value Units
SCF Done: -933.945656340 Eh
Zero-point correction 0.207133 Eh
Thermal correction to Energy 0.222496 Eh
Thermal correction to Enthalpy 0.223440 Eh
Thermal correction to Gibbs Free Energy 0.163641 Eh
Sum of electronic and zero-point Energies -933.738524 Eh
Sum of electronic and thermal Energies -933.723161 Eh
Sum of electronic and thermal Enthalpies -933.722216 Eh
Sum of electronic and thermal Free Energies -933.782015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 4.3208 -0.0175 7.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5859 -102.6964 -97.6458 11.5136 -6.8304 6.0198

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